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CHEMBRIDGE-ZINC04864730

 MMsINC code: MMs00804684
Type: Neutral
Formula: C14H15NO2
SMILES:   O=C1CCCC(=O)C1\C=N\Cc1ccccc1
InChI:   InChI=1/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2/b15-10+

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Potential Energy
Epot(MMFF94)=29.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.01939  SlogP: 2.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725148  Sterimol/B1: 2.97727  Sterimol/B2: 2.98664  Sterimol/B3: 3.66543
  Sterimol/B4: 5.13564  Sterimol/L: 14.2274 
 
 Surface and Volume Properties
  Accessible surface: 469.219  Positive charged surface: 286.997  Negative charged surface: 182.223  Volume: 230.5
  Hydrophobic surface: 379.066  Hydrophilic surface: 90.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00804685
CHEMBRIDGE-ZINC04864730